Finite temperature molecular dynamics study of unstable stacking fault free energies in silicon

We calculate the free energies of unstable stacking fault (USF) configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently developed Environment Dependent Interatomic Potential (EDIP). We employ the molecular dynamics (MD) adiabatic switching method with appropriate periodic boundary conditions and restrictions to atomic motion that guarantee stability and include volume relaxation of the USF configurations perpendicular to the slip plane. Our MD results using the EDIP model agree fairly well with earlier first-principles estimates for the transition from shuffle to glide plane dominance as a function of temperature. We use these results to make contact to brittle-ductile transition models.Comment: 6 pages revtex, 4 figs, 16 refs, to appear in Phys. Rev.

Comparison between two methods of solution of coupled equations for low-energy scattering

Cross sections from low-energy neutron-nucleus scattering have been evaluated using a coupled channel theory of scattering. Both a coordinate-space and a momentum-space formalism of that coupled-channel theory are considered.A simple rotational model of the channel interaction potentials is used to find results using two relevant codes, ECIS97 and MCAS, so that they may be compared. The very same model is then used in the MCAS approach to quantify the changes that occur when allowance is made for effects of the Pauli principle.Comment: 6 pages, 3 figure

Light-ion production in the interaction of 96 MeV neutrons with oxygen

Double-differential cross sections for light-ion (p, d, t, He-3 and alpha) production in oxygen, induced by 96 MeV neutrons are reported. Energy spectra are measured at eight laboratory angles from 20 degrees to 160 degrees in steps of 20 degrees. Procedures for data taking and data reduction are presented. Deduced energy-differential and production cross sections are reported. Experimental cross sections are compared to theoretical reaction model calculations and experimental data at lower neutron energies in the literature. The measured proton data agree reasonably well with the results of the model calculations, whereas the agreement for the other particles is less convincing. The measured production cross sections for protons, deuterons, tritons and alpha particles support the trends suggested by data at lower energies.Comment: 21 pages, 13 figures, submitted to Phys. Rev.

Functional and genetic evidence that nucleoside transport is highly conserved in Leishmania species: Implications for pyrimidine-based chemotherapy

Leishmania pyrimidine salvage is replete with opportunities for therapeutic intervention with enzyme inhibitors or antimetabolites. Their uptake into cells depends upon specific transporters; therefore it is essential to establish whether various Leishmania species possess similar pyrimidine transporters capable of drug uptake. Here, we report a comprehensive characterization of pyrimidine transport in L. major and L. mexicana. In both species, two transporters for uridine/adenosine were detected, one of which also transported uracil and the antimetabolites 5-fluoruracil (5-FU) and 5F,2′deoxyuridine (5F,2′dUrd), and was designated uridine-uracil transporter 1 (UUT1); the other transporter mediated uptake of adenosine, uridine, 5F,2′dUrd and thymidine and was designated Nucleoside Transporter 1 (NT1). To verify the reported L. donovani model of two NT1-like genes encoding uridine/adenosine transporters, and an NT2 gene encoding an inosine transporter, we cloned the corresponding L. major and L. mexicana genes, expressing each in T. brucei. Consistent with the L. donovani reports, the NT1-like genes of either species mediated the adenosine-sensitive uptake of [3H]-uridine but not of [3H]-inosine. Conversely, the NT2-like genes mediated uptake of [3H]-inosine but not [3H]-uridine. Among pyrimidine antimetabolites tested, 5-FU and 5F,2′dUrd were the most effective antileishmanials; resistance to both analogs was induced in L. major and L. mexicana. In each case it was found that the resistant cells had lost the transport capacity for the inducing drug. Metabolomics analysis found that the mechanism of action of 5-FU and 5F-2′dUrd was similar in both Leishmania species, with major changes in deoxynucleotide metabolism. We conclude that the pyrimidine salvage system is highly conserved in Leishmania species - essential information for the development of pyrimidine-based chemotherapy

Identification and classification of components in flash pyrolysis oil and hydrodeoxygenated oils by two-dimensional gas chromatography and time-of-flight mass spectrometry

Hydrodeoxygenated pyrolysis oils (HDO) are considered promising renewable liquid energy carriers. To gain insights in the various reaction pathways taking place during the hydrodeoxygenation reaction of pyrolysis oil, two-dimensional gas chromatography with time-of-flight mass spectrometric analyses (2D-GC-TOF-MS) was applied on the feedstock and product oil. Chromatographic parameters like injection temperature and column choice of the D-1-D-2 ensemble are discussed. Fractionation of the oils by hexane extraction was applied to show the distribution of analytes over the phases. Some 1000 and 2000 components in the pyrolysis and HDO oil, respectively could be identified and classified. The TOF-MS detection considerably improved the understanding of the molecular distribution over the D-1-D-2 retention time fields in the contour plot, in order to classify the analytes in functional groups. By group-type classification of the main components (>0.3% relative area), it was possible to characterize the oils by 250 and 350 analytes, respectively pyrolysis oil and HDO oil, describing 75% of the chromatographable fraction. The 2D-GC-TOF-MS method showed to be a useful and fast technique to determine the composition of (upgraded) pyrolysis oil and is potentially a very useful tool for exploratory catalyst research and kinetic studies. The 2D-GC-TOF-MS technique is not only useful for the chemical study as such, but also provides the basic knowledge for method transfer to a 2D-GC-FID (flame ionization detector) application. (C) 2008 Elsevier B.V. All rights reserved

Cross-section measurement of the Ba 130 (p,γ) La 131 reaction for γ -process nucleosynthesis

Background: Deviations between experimental data of charged-particle-induced reactions and calculations within the statistical model are frequently found. An extended data base is needed to address the uncertainties regarding the nuclear-physics input parameters in order to understand the nucleosynthesis of the neutron-deficient p nuclei. Purpose: A measurement of total cross-section values of the Ba130(p,γ)La131 reaction at low proton energies allows a stringent test of statistical model predictions with different proton+nucleus optical model potentials. Since no experimental data are available for proton-capture reactions in this mass region around A ≈130, this measurement can be an important input to test the global applicability of proton+nucleus optical model potentials. Method: The total reaction cross-section values were measured by means of the activation method. After the irradiation with protons, the reaction yield was determined by use of γ-ray spectroscopy using two clover-type high-purity germanium detectors. In total, cross-section values for eight different proton energies could be determined in the energy range between 3.6 MeV ≤Ep≤ 5.0 MeV, thus, inside the astrophysically relevant energy region. Results: The measured cross-section values were compared to Hauser-Feshbach calculations using the statistical model codes TALYS and SMARAGD with different proton+nucleus optical model potentials. With the semimicroscopic JLM proton+nucleus optical model potential used in the SMARAGD code, the absolute cross-section values are reproduced well, but the energy dependence is too steep at the lowest energies. The best description is given by a TALYS calculation using the semimicroscopic Bauge proton+nucleus optical model potential using a constant renormalization factor. Conclusions: The statistical model calculation using the Bauge semimicroscopic proton+nucleus optical model potential deviates by a constant factor of 2.1 from the experimental data. Using this model, an experimentally supported stellar reaction rate for proton capture on the p nucleus Ba130 was calculated. At astrophysical temperatures, an increase in the stellar reaction rate of 68% compared to rates obtained from the widely used NON-SMOKER code is found. This measurement extends the scarce experimental data base for charged-particle-induced reactions, which can be helpful to derive a more globally applicable proton+nucleus optical model potential.Peer reviewedFinal Accepted Versio